#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:30:44 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514355
loop_
_publ_author_name
'Nowakowska, Sylwia'
'Mazzola, Federico'
'Alberti, Mariza N.'
'Song, Fei'
'Voigt, Tobias'
'Nowakowski, Jan'
'Wäckerlin, Aneliia'
'Wäckerlin, Christian'
'Wiss, Jérôme'
'Schweizer, W. Bernd'
'Broszio, Max'
'Polley, Craig'
'Leandersson, Mats'
'Fatayer, Shadi'
'Ivas, Toni'
'Baljozovic, Milos'
'Mousavi, S. Fatemeh'
'Ahsan, Aisha'
'Nijs, Thomas'
'Popova, Olha'
'Zhang, Jun'
'Muntwiler, Matthias'
'Thilgen, Carlo'
'Stöhr, Meike'
'Pasti, Igor A.'
'Skorodumova, Natalia V.'
'Diederich, François'
'Wells, Justin'
'Jung, Thomas A.'
_publ_section_title
;
 Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box
 Array.
;
_journal_issue                   1
_journal_name_full               'ACS nano'
_journal_page_first              768
_journal_page_last               778
_journal_paper_doi               10.1021/acsnano.7b07989
_journal_volume                  12
_journal_year                    2018
_chemical_formula_moiety         'C72 H42 F10 N4 O4 Zn, 2.5(C7 H8), C H4 O'
_chemical_formula_sum            'C90.5 H69 F10 N4 O4.5 Zn'
_chemical_formula_weight         1539.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.233(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.658(3)
_cell_length_b                   6.9085(11)
_cell_length_c                   28.256(4)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.63
_cell_measurement_theta_min      3.02
_cell_volume                     3613.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec I\S microfocus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9690
_diffrn_reflns_theta_full        44.11
_diffrn_reflns_theta_max         44.11
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.554
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.556
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                1458
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn7b07989_si_002.cif
_cod_data_source_block           cu_d200212_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514355.cif.
;
_cod_original_cell_volume        3613.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C90.50 H69 F10 N4 O4.50 Zn'
_cod_database_code               4514355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 -0.5000 0.5000 0.0590(13) Uani 1 2 d S . .
F24 F 0.5199(4) -0.3901(13) 0.3327(3) 0.057(3) Uani 1 1 d . . .
F25 F 0.3774(4) -0.3369(13) 0.3079(3) 0.061(3) Uani 1 1 d . . .
F26 F 0.2908(4) -0.2485(13) 0.3741(3) 0.061(3) Uani 1 1 d . . .
F27 F 0.3479(4) -0.2103(14) 0.4680(3) 0.064(3) Uani 1 1 d . . .
F28 F 0.4893(4) -0.2658(13) 0.4937(3) 0.062(3) Uani 1 1 d . . .
O36 O 0.9018(5) -0.8833(16) 0.6465(4) 0.056(3) Uiso 1 1 d . . .
O38 O 1.0159(5) -0.2972(15) 0.6863(4) 0.053(3) Uiso 1 1 d . . .
O53 O 0.973(3) -0.867(9) 0.481(2) 0.096(19) Uiso 0.25 1 d P A -1
H53 H 0.9338 -0.8764 0.4543 0.144 Uiso 0.25 1 d PR A -1
N1 N 0.9347(6) -0.4468(18) 0.4383(4) 0.044(4) Uani 1 1 d . . .
N11 N 0.9109(5) -0.4876(17) 0.5359(4) 0.037(3) Uiso 1 1 d . . .
C2 C 0.9582(8) -0.421(2) 0.3931(6) 0.048(5) Uiso 1 1 d . . .
C3 C 0.8973(7) -0.371(2) 0.3591(5) 0.051(5) Uiso 1 1 d . . .
H3A H 0.9056 -0.2296 0.3435 0.061 Uiso 1 1 calc R . .
H3B H 0.8904 -0.4777 0.3306 0.061 Uiso 1 1 calc R . .
C4 C 0.8368(8) -0.367(3) 0.3828(5) 0.055(5) Uiso 1 1 d . . .
H4A H 0.7962 -0.4689 0.3670 0.066 Uiso 1 1 calc R . .
H4B H 0.8132 -0.2222 0.3817 0.066 Uiso 1 1 calc R . .
C5 C 0.8628(9) -0.421(2) 0.4308(6) 0.049(5) Uiso 1 1 d . . .
C6 C 0.8170(7) -0.427(2) 0.4687(6) 0.044(5) Uiso 1 1 d . . .
C7 C 0.8421(7) -0.464(2) 0.5162(5) 0.042(4) Uiso 1 1 d . . .
C8 C 0.7938(7) -0.471(2) 0.5533(5) 0.040(4) Uiso 1 1 d . . .
H8 H 0.7358 -0.4536 0.5490 0.048 Uiso 1 1 calc R . .
C9 C 0.8372(7) -0.505(2) 0.5929(5) 0.042(4) Uiso 1 1 d . . .
H9 H 0.8188 -0.5201 0.6275 0.050 Uiso 1 1 calc R . .
C10 C 0.9123(7) -0.519(2) 0.5851(5) 0.037(4) Uiso 1 1 d . . .
C12 C 0.7384(7) -0.399(2) 0.4547(5) 0.040(4) Uiso 1 1 d . . .
C13 C 0.6991(7) -0.534(2) 0.4268(5) 0.048(5) Uiso 1 1 d . . .
H13 H 0.7259 -0.6607 0.4152 0.058 Uiso 1 1 calc R . .
C14 C 0.6250(7) -0.510(2) 0.4131(5) 0.043(4) Uiso 1 1 d . . .
H14 H 0.5954 -0.6158 0.3902 0.052 Uiso 1 1 calc R . .
C15 C 0.5896(8) -0.351(2) 0.4290(5) 0.043(4) Uiso 1 1 d . . .
C16 C 0.6289(7) -0.217(2) 0.4557(5) 0.043(4) Uiso 1 1 d . . .
H16 H 0.6023 -0.0885 0.4668 0.051 Uiso 1 1 calc R . .
C17 C 0.7025(7) -0.240(2) 0.4692(5) 0.043(4) Uiso 1 1 d . . .
H17 H 0.7320 -0.1313 0.4914 0.051 Uiso 1 1 calc R . .
C18 C 0.5107(7) -0.331(2) 0.4142(5) 0.037(4) Uiso 1 1 d . . .
C19 C 0.4771(8) -0.346(2) 0.3682(6) 0.050(5) Uiso 1 1 d . . .
C20 C 0.4052(8) -0.325(2) 0.3544(6) 0.053(5) Uiso 1 1 d . . .
C21 C 0.3603(9) -0.274(2) 0.3879(6) 0.049(5) Uiso 1 1 d . . .
C22 C 0.3918(8) -0.260(2) 0.4335(6) 0.053(5) Uiso 1 1 d . . .
C23 C 0.4634(7) -0.285(2) 0.4478(6) 0.042(4) Uiso 1 1 d . . .
C29 C 0.9706(7) -0.560(2) 0.6161(5) 0.042(4) Uiso 1 1 d . . .
C30 C 0.9570(7) -0.588(2) 0.6680(5) 0.040(4) Uiso 1 1 d . . .
C31 C 0.9206(8) -0.748(2) 0.6808(6) 0.050(5) Uiso 1 1 d . . .
C32 C 0.9041(7) -0.770(2) 0.7295(5) 0.049(5) Uiso 1 1 d . . .
H32 H 0.8734 -0.8919 0.7398 0.058 Uiso 1 1 calc R . .
C33 C 0.9285(7) -0.633(2) 0.7612(5) 0.036(4) Uiso 1 1 d . . .
C34 C 0.9690(7) -0.477(2) 0.7502(5) 0.042(4) Uiso 1 1 d . . .
H34 H 0.9919 -0.3761 0.7771 0.050 Uiso 1 1 calc R . .
C35 C 0.9794(7) -0.456(2) 0.7010(5) 0.042(4) Uiso 1 1 d . . .
C37 C 0.8556(7) -1.044(2) 0.6567(5) 0.051(5) Uiso 1 1 d . . .
H37A H 0.8423 -1.1306 0.6246 0.076 Uiso 1 1 calc R . .
H37B H 0.8061 -0.9874 0.6683 0.076 Uiso 1 1 calc R . .
H37C H 0.8839 -1.1332 0.6848 0.076 Uiso 1 1 calc R . .
C39 C 1.0442(8) -0.151(2) 0.7194(5) 0.055(5) Uiso 1 1 d . . .
H39A H 1.0672 -0.0344 0.7003 0.082 Uiso 1 1 calc R . .
H39B H 1.0861 -0.2140 0.7453 0.082 Uiso 1 1 calc R . .
H39C H 1.0009 -0.0945 0.7380 0.082 Uiso 1 1 calc R . .
C40 C 0.9154(7) -0.660(2) 0.8130(5) 0.042(4) Uiso 1 1 d . . .
C41 C 0.8447(8) -0.704(2) 0.8218(6) 0.050(5) Uiso 1 1 d . . .
H41 H 0.8010 -0.7150 0.7930 0.060 Uiso 1 1 calc R . .
C42 C 0.8331(8) -0.734(2) 0.8698(6) 0.056(5) Uiso 1 1 d . . .
H42 H 0.7798 -0.7717 0.8779 0.067 Uiso 1 1 calc R . .
C43 C 0.8874(8) -0.716(2) 0.9054(6) 0.055(5) Uiso 1 1 d . . .
H43 H 0.8758 -0.7365 0.9415 0.066 Uiso 1 1 calc R . .
C44 C 0.9573(8) -0.672(2) 0.8982(6) 0.047(5) Uiso 1 1 d . . .
H44 H 1.0000 -0.6588 0.9276 0.057 Uiso 1 1 calc R . .
C45 C 0.9711(8) -0.643(2) 0.8480(5) 0.051(5) Uiso 1 1 d . . .
H45 H 1.0246 -0.6085 0.8397 0.062 Uiso 1 1 calc R . .
C46 C 0.7237(9) -0.364(3) 0.1565(7) 0.167(11) Uiso 1 1 d G . .
C47 C 0.7279(10) -0.233(3) 0.1941(8) 0.199(14) Uiso 1 1 d G . .
H47 H 0.6826 -0.1405 0.1983 0.239 Uiso 1 1 calc R . .
C48 C 0.7906(13) -0.222(2) 0.2263(6) 0.157(11) Uiso 1 1 d G . .
H48 H 0.7939 -0.1200 0.2555 0.189 Uiso 1 1 calc R . .
C49 C 0.8490(9) -0.341(3) 0.2208(6) 0.189(13) Uiso 1 1 d G . .
H49 H 0.8976 -0.3321 0.2458 0.226 Uiso 1 1 calc R . .
C50 C 0.8447(10) -0.472(3) 0.1832(8) 0.168(11) Uiso 1 1 d G . .
H50 H 0.8900 -0.5647 0.1790 0.202 Uiso 1 1 calc R . .
C51 C 0.7820(13) -0.484(3) 0.1510(6) 0.167(11) Uiso 1 1 d G . .
H51 H 0.7787 -0.5852 0.1218 0.201 Uiso 1 1 calc R . .
C52 C 0.6507(13) -0.377(5) 0.1176(10) 0.196(14) Uani 1 1 d . . .
H52A H 0.6262 -0.5198 0.1195 0.294 Uiso 1 1 calc R . .
H52B H 0.6650 -0.3538 0.0818 0.294 Uiso 1 1 calc R . .
H52C H 0.6123 -0.2666 0.1256 0.294 Uiso 1 1 calc R . .
C54 C 1.030(3) -1.007(9) 0.475(2) 0.021(15) Uiso 0.25 1 d P A -1
H54A H 1.0256 -1.0519 0.4377 0.032 Uiso 0.25 1 calc PR A -1
H54B H 1.0241 -1.1333 0.4973 0.032 Uiso 0.25 1 calc PR A -1
H54C H 1.0827 -0.9411 0.4853 0.032 Uiso 0.25 1 calc PR A -1
C55 C 1.070(3) -1.075(11) 0.5278(14) 0.23(4) Uiso 0.50 1 d PD . 2
H55 H 1.1159 -1.1357 0.5498 0.278 Uiso 0.50 1 calc PR . 2
C56 C 1.0061(15) -0.963(5) 0.4526(13) 0.063(13) Uiso 0.50 1 d PD . 2
H56 H 1.0075 -0.9404 0.4149 0.075 Uiso 0.50 1 calc PR . 2
C57 C 1.0721(15) -1.023(5) 0.4801(11) 0.047(10) Uiso 0.50 1 d PD B 2
C59 C 1.142(2) -1.022(11) 0.460(2) 0.25(3) Uiso 0.50 1 d PD B 2
H59A H 1.1663 -0.8792 0.4646 0.379 Uiso 0.50 1 calc PR B 2
H59B H 1.1316 -1.0553 0.4217 0.379 Uiso 0.50 1 calc PR B 2
H59C H 1.1777 -1.1302 0.4777 0.379 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 179.999(4) . 3_746
N1 Zn1 N11 88.9(4) . .
N1 Zn1 N11 91.1(4) 3_746 .
N1 Zn1 N11 91.1(4) . 3_746
N1 Zn1 N11 88.9(4) 3_746 3_746
N11 Zn1 N11 180.0(5) . 3_746
C31 O36 C37 119.1(12) . .
C35 O38 C39 121.3(12) . .
C54 O53 H53 110.6 . .
C5 N1 C2 104.9(12) . .
C5 N1 Zn1 129.8(10) . .
C2 N1 Zn1 125.3(9) . .
C7 N11 C10 109.0(11) . .
C7 N11 Zn1 126.2(9) . .
C10 N11 Zn1 124.6(9) . .
C29 C2 N1 124.7(14) 3_746 .
C29 C2 C3 126.3(15) 3_746 .
N1 C2 C3 109.0(12) . .
C4 C3 C2 107.9(13) . .
C4 C3 H3A 110.1 . .
C2 C3 H3A 110.1 . .
C4 C3 H3B 110.1 . .
C2 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C3 C4 C5 104.6(13) . .
C3 C4 H4A 110.8 . .
C5 C4 H4A 110.8 . .
C3 C4 H4B 110.8 . .
C5 C4 H4B 110.8 . .
H4A C4 H4B 108.9 . .
N1 C5 C4 113.5(14) . .
N1 C5 C6 123.2(14) . .
C4 C5 C6 123.0(14) . .
C7 C6 C5 124.1(13) . .
C7 C6 C12 118.9(13) . .
C5 C6 C12 117.0(13) . .
N11 C7 C6 127.7(13) . .
N11 C7 C8 110.0(12) . .
C6 C7 C8 122.3(13) . .
C9 C8 C7 104.3(12) . .
C9 C8 H8 127.9 . .
C7 C8 H8 127.9 . .
C8 C9 C10 112.6(14) . .
C8 C9 H9 123.7 . .
C10 C9 H9 123.7 . .
C29 C10 N11 126.3(12) . .
C29 C10 C9 129.5(14) . .
N11 C10 C9 104.1(11) . .
C13 C12 C17 118.0(13) . .
C13 C12 C6 120.3(14) . .
C17 C12 C6 121.7(14) . .
C12 C13 C14 121.3(15) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 119.8(15) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C14 118.6(14) . .
C16 C15 C18 122.9(14) . .
C14 C15 C18 118.5(14) . .
C15 C16 C17 121.6(15) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C12 C17 C16 120.7(14) . .
C12 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C23 113.8(13) . .
C19 C18 C15 125.2(14) . .
C23 C18 C15 120.9(13) . .
C20 C19 C18 125.5(16) . .
C20 C19 F24 116.9(14) . .
C18 C19 F24 117.6(13) . .
F25 C20 C19 121.2(15) . .
F25 C20 C21 119.2(14) . .
C19 C20 C21 119.4(16) . .
F26 C21 C22 124.6(15) . .
F26 C21 C20 119.1(14) . .
C22 C21 C20 116.2(15) . .
C21 C22 C23 124.6(17) . .
C21 C22 F27 117.5(14) . .
C23 C22 F27 117.8(15) . .
F28 C23 C22 120.0(14) . .
F28 C23 C18 119.7(12) . .
C22 C23 C18 120.3(15) . .
C10 C29 C2 127.9(15) . 3_746
C10 C29 C30 115.8(12) . .
C2 C29 C30 116.3(13) 3_746 .
C35 C30 C31 119.2(15) . .
C35 C30 C29 120.7(14) . .
C31 C30 C29 120.1(15) . .
O36 C31 C30 117.2(15) . .
O36 C31 C32 122.6(15) . .
C30 C31 C32 120.2(16) . .
C33 C32 C31 117.7(15) . .
C33 C32 H32 121.1 . .
C31 C32 H32 121.2 . .
C32 C33 C34 123.4(15) . .
C32 C33 C40 118.0(14) . .
C34 C33 C40 118.4(14) . .
C33 C34 C35 116.4(14) . .
C33 C34 H34 121.8 . .
C35 C34 H34 121.8 . .
C30 C35 O38 117.1(14) . .
C30 C35 C34 122.8(15) . .
O38 C35 C34 120.1(14) . .
O36 C37 H37A 109.5 . .
O36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O38 C39 H39A 109.5 . .
O38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C40 C41 123.1(15) . .
C45 C40 C33 119.4(13) . .
C41 C40 C33 117.5(13) . .
C40 C41 C42 117.4(15) . .
C40 C41 H41 121.3 . .
C42 C41 H41 121.3 . .
C43 C42 C41 120.8(15) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 123.5(16) . .
C42 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C43 C44 C45 116.7(14) . .
C43 C44 H44 121.6 . .
C45 C44 H44 121.7 . .
C40 C45 C44 118.6(14) . .
C40 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C47 C46 C51 120.0 . .
C47 C46 C52 121(2) . .
C51 C46 C52 119(2) . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C46 C52 H52A 109.5 . .
C46 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C46 C52 H52C 109.4 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C57 C55 C56 115(4) . 3_736
C57 C55 H55 122.4 . .
C56 C55 H55 122.3 3_736 .
C57 C56 C55 126(3) . 3_736
C57 C56 H53 145.4 . .
C55 C56 H53 22.7 3_736 .
C57 C56 H56 116.8 . .
C55 C56 H56 116.8 3_736 .
H53 C56 H56 96.4 . .
C55 C57 C56 118(3) . .
C55 C57 C59 121(3) . .
C56 C57 C59 121(2) . .
C57 C59 H59A 109.4 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.030(11) .
Zn1 N1 2.030(11) 3_746
Zn1 N11 2.055(10) .
Zn1 N11 2.055(10) 3_746
F24 C19 1.394(16) .
F25 C20 1.352(17) .
F26 C21 1.319(16) .
F27 C22 1.393(17) .
F28 C23 1.335(15) .
O36 C31 1.360(17) .
O36 C37 1.454(16) .
O38 C35 1.383(15) .
O38 C39 1.430(16) .
O53 C54 1.46(7) .
O53 H53 0.9900 .
N1 C5 1.343(17) .
N1 C2 1.414(18) .
N11 C7 1.344(15) .
N11 C10 1.404(16) .
C2 C29 1.393(18) 3_746
C2 C3 1.434(18) .
C3 C4 1.383(17) .
C3 H3A 1.0900 .
C3 H3B 1.0900 .
C4 C5 1.430(19) .
C4 H4A 1.0900 .
C4 H4B 1.0900 .
C5 C6 1.453(19) .
C6 C7 1.389(18) .
C6 C12 1.482(18) .
C7 C8 1.465(18) .
C8 C9 1.317(17) .
C8 H8 1.0800 .
C9 C10 1.449(17) .
C9 H9 1.0800 .
C10 C29 1.338(17) .
C12 C13 1.371(18) .
C12 C17 1.379(18) .
C13 C14 1.397(17) .
C13 H13 1.0800 .
C14 C15 1.389(18) .
C14 H14 1.0800 .
C15 C16 1.351(18) .
C15 C18 1.486(18) .
C16 C17 1.388(17) .
C16 H16 1.0800 .
C17 H17 1.0800 .
C18 C19 1.374(19) .
C18 C23 1.411(18) .
C19 C20 1.357(18) .
C20 C21 1.388(19) .
C21 C22 1.350(19) .
C22 C23 1.356(18) .
C29 C2 1.392(18) 3_746
C29 C30 1.53(2) .
C30 C35 1.330(18) .
C30 C31 1.374(19) .
C31 C32 1.454(19) .
C32 C33 1.345(18) .
C32 H32 1.0800 .
C33 C34 1.371(18) .
C33 C40 1.526(19) .
C34 C35 1.436(18) .
C34 H34 1.0800 .
C37 H37A 1.0899 .
C37 H37B 1.0899 .
C37 H37C 1.0899 .
C39 H39A 1.0899 .
C39 H39B 1.0899 .
C39 H39C 1.0899 .
C40 C45 1.345(18) .
C40 C41 1.405(18) .
C41 C42 1.416(19) .
C41 H41 1.0800 .
C42 C43 1.340(19) .
C42 H42 1.0800 .
C43 C44 1.379(18) .
C43 H43 1.0800 .
C44 C45 1.487(19) .
C44 H44 1.0800 .
C45 H45 1.0800 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C46 C52 1.64(2) .
C47 C48 1.3900 .
C47 H47 1.0800 .
C48 C49 1.3900 .
C48 H48 1.0800 .
C49 C50 1.3900 .
C49 H49 1.0800 .
C50 C51 1.3900 .
C50 H50 1.0800 .
C51 H51 1.0800 .
C52 H52A 1.0899 .
C52 H52B 1.0899 .
C52 H52C 1.0899 .
C54 H54A 1.0899 .
C54 H54B 1.0899 .
C54 H54C 1.0899 .
C55 C57 1.399(19) .
C55 C56 1.61(6) 3_736
C55 H55 1.0800 .
C56 C57 1.435(18) .
C56 C55 1.61(6) 3_736
C56 H53 1.4813 .
C56 H56 1.0800 .
C57 C59 1.483(19) .
C59 H59A 1.0900 .
C59 H59B 1.0900 .
C59 H59C 1.0900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Zn1 N1 C5 147(60) 3_746 .
N11 Zn1 N1 C5 -0.9(14) . .
N11 Zn1 N1 C5 179.1(14) 3_746 .
N1 Zn1 N1 C2 -36(60) 3_746 .
N11 Zn1 N1 C2 176.0(12) . .
N11 Zn1 N1 C2 -4.0(12) 3_746 .
N1 Zn1 N11 C7 3.4(12) . .
N1 Zn1 N11 C7 -176.6(12) 3_746 .
N11 Zn1 N11 C7 -12(3) 3_746 .
N1 Zn1 N11 C10 177.8(12) . .
N1 Zn1 N11 C10 -2.2(12) 3_746 .
N11 Zn1 N11 C10 162.8(19) 3_746 .
C5 N1 C2 C29 -177.9(15) . 3_746
Zn1 N1 C2 C29 5(2) . 3_746
C5 N1 C2 C3 2.2(17) . .
Zn1 N1 C2 C3 -175.4(10) . .
C29 C2 C3 C4 179.9(15) 3_746 .
N1 C2 C3 C4 -0.2(19) . .
C2 C3 C4 C5 -1.8(19) . .
C2 N1 C5 C4 -3.5(19) . .
Zn1 N1 C5 C4 173.9(11) . .
C2 N1 C5 C6 -177.3(14) . .
Zn1 N1 C5 C6 0(2) . .
C3 C4 C5 N1 3(2) . .
C3 C4 C5 C6 177.3(15) . .
N1 C5 C6 C7 -1(3) . .
C4 C5 C6 C7 -174.4(15) . .
N1 C5 C6 C12 -179.0(14) . .
C4 C5 C6 C12 8(2) . .
C10 N11 C7 C6 179.3(15) . .
Zn1 N11 C7 C6 -6(2) . .
C10 N11 C7 C8 2.2(17) . .
Zn1 N11 C7 C8 177.4(9) . .
C5 C6 C7 N11 4(3) . .
C12 C6 C7 N11 -178.0(14) . .
C5 C6 C7 C8 -179.1(14) . .
C12 C6 C7 C8 -1(2) . .
N11 C7 C8 C9 -1.6(18) . .
C6 C7 C8 C9 -178.9(15) . .
C7 C8 C9 C10 0.4(18) . .
C7 N11 C10 C29 175.9(15) . .
Zn1 N11 C10 C29 1(2) . .
C7 N11 C10 C9 -1.9(16) . .
Zn1 N11 C10 C9 -177.1(10) . .
C8 C9 C10 C29 -176.8(16) . .
C8 C9 C10 N11 0.9(18) . .
C7 C6 C12 C13 -111.7(17) . .
C5 C6 C12 C13 66(2) . .
C7 C6 C12 C17 68(2) . .
C5 C6 C12 C17 -114.1(17) . .
C17 C12 C13 C14 1(2) . .
C6 C12 C13 C14 -179.8(13) . .
C12 C13 C14 C15 -2(2) . .
C13 C14 C15 C16 3(2) . .
C13 C14 C15 C18 -179.3(13) . .
C14 C15 C16 C17 -3(2) . .
C18 C15 C16 C17 179.6(13) . .
C13 C12 C17 C16 0(2) . .
C6 C12 C17 C16 -180.0(14) . .
C15 C16 C17 C12 2(2) . .
C16 C15 C18 C19 127.5(17) . .
C14 C15 C18 C19 -50(2) . .
C16 C15 C18 C23 -49(2) . .
C14 C15 C18 C23 133.2(16) . .
C23 C18 C19 C20 -2(2) . .
C15 C18 C19 C20 -178.7(16) . .
C23 C18 C19 F24 179.6(13) . .
C15 C18 C19 F24 2(2) . .
C18 C19 C20 F25 178.2(15) . .
F24 C19 C20 F25 -3(2) . .
C18 C19 C20 C21 3(3) . .
F24 C19 C20 C21 -177.8(13) . .
F25 C20 C21 F26 3(2) . .
C19 C20 C21 F26 178.3(14) . .
F25 C20 C21 C22 -178.4(14) . .
C19 C20 C21 C22 -3(2) . .
F26 C21 C22 C23 -179.6(15) . .
C20 C21 C22 C23 2(3) . .
F26 C21 C22 F27 -1(2) . .
C20 C21 C22 F27 -179.6(14) . .
C21 C22 C23 F28 179.6(15) . .
F27 C22 C23 F28 1(2) . .
C21 C22 C23 C18 -1(3) . .
F27 C22 C23 C18 -178.8(13) . .
C19 C18 C23 F28 180.0(13) . .
C15 C18 C23 F28 -3(2) . .
C19 C18 C23 C22 0(2) . .
C15 C18 C23 C22 177.4(15) . .
N11 C10 C29 C2 0(3) . 3_746
C9 C10 C29 C2 177.3(15) . 3_746
N11 C10 C29 C30 180.0(14) . .
C9 C10 C29 C30 -3(3) . .
C10 C29 C30 C35 -108.9(17) . .
C2 C29 C30 C35 71.0(19) 3_746 .
C10 C29 C30 C31 70.3(19) . .
C2 C29 C30 C31 -109.8(16) 3_746 .
C37 O36 C31 C30 -172.5(12) . .
C37 O36 C31 C32 8(2) . .
C35 C30 C31 O36 -177.0(12) . .
C29 C30 C31 O36 4(2) . .
C35 C30 C31 C32 3(2) . .
C29 C30 C31 C32 -176.6(13) . .
O36 C31 C32 C33 176.7(13) . .
C30 C31 C32 C33 -3(2) . .
C31 C32 C33 C34 -1(2) . .
C31 C32 C33 C40 -176.3(12) . .
C32 C33 C34 C35 6(2) . .
C40 C33 C34 C35 -179.5(12) . .
C31 C30 C35 O38 179.8(12) . .
C29 C30 C35 O38 -1(2) . .
C31 C30 C35 C34 2(2) . .
C29 C30 C35 C34 -178.9(13) . .
C39 O38 C35 C30 -177.9(12) . .
C39 O38 C35 C34 0.1(19) . .
C33 C34 C35 C30 -6(2) . .
C33 C34 C35 O38 176.2(12) . .
C32 C33 C40 C45 129.3(16) . .
C34 C33 C40 C45 -46(2) . .
C32 C33 C40 C41 -50(2) . .
C34 C33 C40 C41 134.4(15) . .
C45 C40 C41 C42 -1(2) . .
C33 C40 C41 C42 178.7(14) . .
C40 C41 C42 C43 2(2) . .
C41 C42 C43 C44 -1(3) . .
C42 C43 C44 C45 0(2) . .
C41 C40 C45 C44 0(2) . .
C33 C40 C45 C44 -179.6(13) . .
C43 C44 C45 C40 0(2) . .
C51 C46 C47 C48 0.0 . .
C52 C46 C47 C48 -178.9(19) . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C48 C49 C50 C51 0.0 . .
C49 C50 C51 C46 0.0 . .
C47 C46 C51 C50 0.0 . .
C52 C46 C51 C50 178.9(19) . .
C56 C55 C57 C56 -6(9) 3_736 .
C56 C55 C57 C59 170(5) 3_736 .
C55 C56 C57 C55 7(10) 3_736 .
C55 C56 C57 C59 -170(6) 3_736 .
